3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride

C22H26Cl2N2O2 — CID 68828739

IUPAC3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(C(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C22H24N2O2.2ClH/c1-13(2)10-20-18(12-23)21(15-6-4-14(3)5-7-15)17-11-16(22(25)26)8-9-19(17)24-20;;/h4-9,11,13H,10,12,23H2,1-3H3,(H,25,26);2*1H
InChIKeyBGBJGYHFNQENSY-UHFFFAOYSA-N
MW421.37 g/mol
LogP5.41
Rot. Bonds5

About 3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride

3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride (PubChem CID 68828739) has the molecular formula C22H26Cl2N2O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride
PubChem CID68828739
Molecular FormulaC22H26Cl2N2O2
Molecular Weight421.37 g/mol
Exact Mass420.14
IUPAC Name3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(C(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C22H24N2O2.2ClH/c1-13(2)10-20-18(12-23)21(15-6-4-14(3)5-7-15)17-11-16(22(25)26)8-9-19(17)24-20;;/h4-9,11,13H,10,12,23H2,1-3H3,(H,25,26);2*1H
InChIKeyBGBJGYHFNQENSY-UHFFFAOYSA-N
XLogP5.41
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride?
The IUPAC name of 3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride (CID 68828739) is 3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride.
What is the SMILES notation for 3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride?
The canonical SMILES for 3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(C(=O)O)cc23)cc1.Cl.Cl.
What is the InChIKey of 3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride?
The InChIKey is BGBJGYHFNQENSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2.2ClH/c1-13(2)10-20-18(12-23)21(15-6-4-14(3)5-7-15)17-11-16(22(25)26)8-9-19(17)24-20;;/h4-9,11,13H,10,12,23H2,1-3H3,(H,25,26);2*1H.
What are the key properties of 3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride?
3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride has a molecular weight of 421.37 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinoline-6-carboxylic acid;dihydrochloride is sourced from PubChem (CID 68828739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).